Scientific applications of quantum computing: challenges and opportunities
Bruno Camino, C. Richard A. Catlow, John Buckeridge, Alin M. Elena, Vladimir V. Gusev, Sarah Harris, Thomas W. Keal, Glenn Jones, Vivien Kendon, Syma Khalid, Phalgun Lolur, Jamal A. Nasir, Matthew J. Rosseinsky, Chris-Kriton Skylaris, Paul A. Warburton, Scott M. Woodley
quant-phcond-mat.mtrl-sciphysics.bio-phphysics.chem-phSubmitted Aug 17, 2026• Announced Aug 18, 2026• 0 citations
The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic correlation, excited states, and complex energy landscapes. Quantum computing offers a fundamentally different computational paradigm in which quantum states are encoded and manipulated directly rather than approximated on classical hardware. Here we discuss where this approach may provide a genuine scientific advantage in chemistry, materials science, and biochemistry. Promising directions include the high-accuracy treatment of correlated active spaces, improved excited-state simulations, and accelerated exploration of combinatorial structure spaces. The central challenge is therefore not qubit scaling alone, but demonstrably chemically meaningful gains in predictive reliability. We argue that near-term value is most likely to come from disciplined workflow integration rather than wholesale replacement of classical methods. Noisy physical devices, error-mitigated utility experiments, early fault-tolerant devices, and fully fault-tolerant quantum computers offer different scientific prospects, and claims of usefulness must be tied to the specific regime being discussed. Quantum computing will become scientifically valuable when it demonstrably reduces uncertainty in computed energies, rates, spectra, or materials stability after the full costs of state preparation, measurement, error handling, and coupling to classical simulation are included.
The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic correlation, excited states, and complex energy landscapes. Quantum computing offers a fundamentally different computational paradigm in which quantum states are encoded and manipulated directly rather than approximated on classical hardware. Here we discuss where this approach may provide a genuine scientific advantage in chemistry, materials science, and biochemistry. Promising directions include the high-accuracy treatment of correlated active spaces, improved excited-state simulations, and accelerated exploration of combinatorial structure spaces. The central challenge is therefore not qubit scaling alone, but demonstrably chemically meaningful gains in predictive reliability. We argue that near-term value is most likely to come from disciplined workflow integration rather than wholesale replacement of classical methods. Noisy physical devices, error-mitigated utility experiments, early fault-tolerant devices, and fully fault-tolerant quantum computers offer different scientific prospects, and claims of usefulness must be tied to the specific regime being discussed. Quantum computing will become scientifically valuable when it demonstrably reduces uncertainty in computed energies, rates, spectra, or materials stability after the full costs of state preparation, measurement, error handling, and coupling to classical simulation are included.
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25-100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, such as multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.
Quantum computing is an emerging computational paradigm that uses the principles of quantum mechanics, including superposition, entanglement, and quantum interference, to process information in fundamentally different ways from classical computers. During the last decade, quantum computing has progressed from theoretical research toward experimental and cloud-accessible systems. Recent developments have focused on increasing the number and quality of qubits, reducing gate errors, developing quantum error correction, improving quantum software, and integrating quantum processors with classical high-performance computing systems. Despite significant progress, practical large-scale quantum computing remains challenging because quantum states are extremely sensitive to environmental disturbances, resulting in decoherence and computational errors. Other challenges include limited qubit coherence time, gate fidelity, scalability, cryogenic requirements, quantum error correction overhead, hardware connectivity, programming complexity, and the difficulty of demonstrating useful quantum advantage for real-world applications. Recent developments from major research organizations indicate a shift from simply increasing physical qubit counts toward building reliable logical qubits and fault-tolerant quantum systems. Google has reported progress toward error-corrected logical qubits, while IBM\\\'s roadmap focuses on increasingly complex processors, modular architectures, quantum-classical integration, and fault-tolerant systems. Microsoft is pursuing a topological-qubit approach aimed at scalable quantum computing. This paper reviews the current state of quantum computing, examines major technological and scientific challenges, analyzes current research directions, and identifies future opportunities in drug discovery, materials science, optimization, cryptography, artificial intelligence, finance, and scientific simulation. The study concludes that the most realistic future is likely to involve quantum-centric computing, in which quantum processors work together with classical CPUs, GPUs, high-performance computing systems, and quantum networks rather than completely replacing classical computers.
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt to the evolving constraints of the emerging quantum hardware in order to accomplish any advantage for the computational chemistry practice. At the same time, the continuous advancement of classical wavefunction-theory methods narrows the window for a broad quantum advantage. Here, we explore potential benefits of quantum computation from the broader perspective of utility-scale applications. We argue that quantum algorithms need not only enable accurate calculations for a few challenging, that is strongly correlated, molecular structures, that might be hard to describe with traditional methods. Instead, they must also support the practical integration of quantum-accelerated computations into high-throughput pipelines for routine calculations on arbitrary molecules, ultimately delivering a tangible value to society.
Quantum computing is entering a period in which progress will be shaped as much by advances in computer science as by improvements in hardware. The central thesis of this report is that early fault-tolerant quantum computing shifts many of the primary bottlenecks from device physics alone to computer-science-driven system design, integration, and evaluation. While large-scale, fully fault-tolerant quantum computers remain a long-term objective, near- and medium-term systems will support early fault-tolerant computation with small numbers of logical qubits and tight constraints on error rates, connectivity, latency, and classical control. How effectively such systems can be used will depend on advances across algorithms, error correction, software, and architecture. This report identifies key research challenges for computer scientists and organizes them around these four areas, each centered on a fundamental question.
Chemistry and materials science are widely regarded as leading application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt to the evolving constraints of the emerging quantum hardware in order to accomplish any advantage for the computational chemistry practice. At the same time, the continuous advancement of classical wavefunction-theory methods narrows the window for a broad quantum advantage. Here, we explore potential benefits of quantum computation from the broader perspective of utility-scale applications. We argue that quantum algorithms need not only enable accurate calculations for a few challenging, that is, strongly correlated, molecular structures, which might be hard to describe with traditional methods. Instead, they must also support the practical integration of quantum-accelerated computations into high-throughput pipelines for routine calculations on arbitrary molecules, ultimately delivering a tangible value to society.